LAMMPS (09 Jan 2020)
# 2d Lennard-Jones melt and subsequent energy minimization

units		lj
dimension	2
atom_style	atomic

lattice		sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region		box block 0 20 0 20 -0.1 0.1
create_box	1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 800 atoms
  create_atoms CPU = 0.000345 secs
mass		1 1.0

velocity	all create 5.0 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5
pair_modify	shift yes

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
fix		2 all enforce2d

#dump		1 all atom 100 dump.min

#dump		2 all image 50 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 4

#dump		3 all movie 50 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 4

thermo		100

run		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            5    -2.461717            0     2.532033    5.0190509 
     100    3.2788864  -0.74311698            0    2.5316708    15.912832 
     200    3.3041082  -0.77000277            0    2.5299752    15.602653 
     300    3.3840228  -0.84859211            0    2.5312006    15.188203 
     400    3.3916063  -0.85694601            0    2.5304208    15.383853 
     500    3.3136052  -0.77935263            0    2.5301106    15.833296 
     600    3.3888915  -0.85213743            0     2.532518    15.162759 
     700    3.2123675  -0.67642318            0    2.5319289    16.310565 
     800    3.3016275  -0.76569171            0    2.5318087    15.639335 
     900    3.4639203  -0.92788002            0    2.5317104    14.765912 
    1000    3.3256788  -0.79078181            0    2.5307399    15.599298 
Loop time of 0.14894 on 1 procs for 1000 steps with 800 atoms

Performance: 2900496.844 tau/day, 6714.113 timesteps/s
99.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.091005   | 0.091005   | 0.091005   |   0.0 | 61.10
Neigh   | 0.040404   | 0.040404   | 0.040404   |   0.0 | 27.13
Comm    | 0.003588   | 0.003588   | 0.003588   |   0.0 |  2.41
Output  | 0.000226   | 0.000226   | 0.000226   |   0.0 |  0.15
Modify  | 0.010077   | 0.010077   | 0.010077   |   0.0 |  6.77
Other   |            | 0.00364    |            |       |  2.44

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify	delay 0 every 1 check yes

#dump_modify	1 every 25

thermo		50
min_style	fire/old
minimize	0.0 1.0e-6 10000 10000
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
Step Temp E_pair E_mol TotEng Press 
    1000            0  -0.79078181            0  -0.79078181     12.79527 
    1050   0.15078629   -2.5003801            0   -2.3497823    1.2721061 
    1100 0.00074837835   -2.7050909            0   -2.7043434  -0.37905868 
    1150 0.0063037865   -2.7509932            0   -2.7446973  -0.71482554 
    1200 0.00034408524   -2.7960993            0   -2.7957557   -1.0263545 
    1250 0.00085176575   -2.8126463            0   -2.8117956   -1.1021125 
    1300 0.00033628622   -2.8280448            0   -2.8277089   -1.1471915 
    1350 0.00026177536   -2.8357089            0   -2.8354474   -1.1676514 
    1400 0.0011622998   -2.8431054            0   -2.8419446   -1.1596473 
    1450 0.0010839093   -2.8457268            0   -2.8446442   -1.1518499 
    1500 0.00024665053   -2.8480136            0   -2.8477672   -1.1520869 
    1550 7.831216e-05    -2.849584            0   -2.8495057   -1.1506084 
    1600 3.2759808e-05   -2.8511231            0   -2.8510904   -1.1497061 
    1650 3.9272607e-05   -2.8526234            0   -2.8525841   -1.1511215 
    1700 5.5569128e-05   -2.8538287            0   -2.8537732   -1.1497192 
    1750 7.4734101e-05   -2.8558245            0   -2.8557498   -1.1480928 
    1800 5.8181251e-05   -2.8575248            0   -2.8574667   -1.1518976 
    1850 2.7589109e-05   -2.8585475            0     -2.85852   -1.1511439 
    1900 0.00024942163   -2.8595367            0   -2.8592876   -1.1467285 
    1950 0.00015592998   -2.8607519            0   -2.8605962   -1.1436241 
    2000 0.00028229354   -2.8619889            0    -2.861707   -1.1439985 
    2050 0.00024971806   -2.8634866            0   -2.8632372   -1.1509204 
    2100 0.00021986576   -2.8646023            0   -2.8643827   -1.1564575 
    2150 0.00011079739   -2.8664318            0   -2.8663211   -1.1525135 
    2200 4.968224e-05   -2.8676285            0   -2.8675789   -1.1577511 
    2250 0.00072993169   -2.8690151            0    -2.868286   -1.1626387 
    2300 0.00036359157   -2.8707132            0     -2.87035   -1.1659444 
    2350 9.6832406e-06    -2.871387            0   -2.8713773   -1.1678889 
    2400 9.1595369e-05   -2.8719934            0   -2.8719019    -1.168413 
    2450 0.00026776536   -2.8727209            0   -2.8724535   -1.1717116 
    2500 3.7718609e-05   -2.8731223            0   -2.8730846    -1.172836 
    2550 9.6791591e-05   -2.8738124            0   -2.8737157   -1.1743997 
    2600 7.2536654e-05   -2.8742543            0   -2.8741818   -1.1746239 
    2650 1.8893154e-06   -2.8749235            0   -2.8749216   -1.1766016 
    2700 2.8723983e-07   -2.8753101            0   -2.8753099   -1.1802186 
    2750 5.7708673e-05   -2.8758588            0   -2.8758012   -1.1854027 
    2800 4.5723463e-07   -2.8762504            0     -2.87625    -1.188637 
    2850 0.00040742553   -2.8770574            0   -2.8766505   -1.1889095 
    2900 0.00019261386   -2.8775383            0   -2.8773459   -1.1935269 
    2950 9.2541507e-06   -2.8779083            0   -2.8778991   -1.1971015 
    3000 4.0734432e-05   -2.8780621            0   -2.8780214   -1.1981841 
    3050 2.6984859e-05   -2.8783255            0   -2.8782986   -1.2005265 
    3100 0.00037203153   -2.8787959            0   -2.8784243   -1.2041583 
    3150 3.7451961e-05   -2.8793384            0    -2.879301   -1.2063399 
    3200 0.00028165903   -2.8799668            0   -2.8796855   -1.2040089 
    3250 9.6738762e-06    -2.880449            0   -2.8804394   -1.1972021 
    3300 2.9461217e-06   -2.8806905            0   -2.8806875   -1.1939943 
    3350 3.5642952e-05    -2.880824            0   -2.8807884    -1.193625 
    3400 6.0881141e-07   -2.8810003            0   -2.8809997   -1.1933965 
    3450 2.3583108e-05   -2.8811075            0   -2.8810839   -1.1928363 
    3500 1.8866811e-05   -2.8813124            0   -2.8812936   -1.1887048 
    3550 4.4326159e-06   -2.8815176            0   -2.8815132   -1.1868378 
    3600 3.7260058e-05   -2.8818335            0   -2.8817963    -1.184903 
    3650 4.5577822e-05   -2.8821473            0   -2.8821018   -1.1851718 
    3700 3.8004179e-05   -2.8824225            0   -2.8823846   -1.1835832 
    3750 4.4633061e-05   -2.8826141            0   -2.8825695   -1.1832413 
    3800 0.00021888149   -2.8832209            0   -2.8830023   -1.1831072 
    3850 6.0865074e-05   -2.8840206            0   -2.8839598   -1.1854745 
    3900 8.5323757e-05   -2.8850341            0   -2.8849489   -1.1854657 
    3950 6.8711987e-07   -2.8858208            0   -2.8858201   -1.1860154 
    4000 0.00013494811   -2.8863852            0   -2.8862504   -1.1781078 
    4050 1.8129952e-05    -2.886732            0   -2.8867139    -1.177396 
    4100 3.8263774e-05   -2.8879089            0   -2.8878707   -1.1752856 
    4150 3.658559e-05   -2.8890262            0   -2.8889897   -1.1734493 
    4200 0.00012015214   -2.8893467            0   -2.8892267   -1.1760827 
    4250 0.00018767456    -2.889917            0   -2.8897296   -1.1786237 
    4300 0.00012637647   -2.8915235            0   -2.8913973   -1.1816011 
    4350 8.2492648e-06   -2.8922133            0   -2.8922051   -1.1808514 
    4400 5.1940315e-05    -2.892508            0   -2.8924562    -1.180161 
    4450 2.4116793e-05   -2.8928525            0   -2.8928284    -1.175724 
    4500 1.7213569e-06   -2.8929309            0   -2.8929292   -1.1774283 
    4550 5.9338191e-06   -2.8929979            0    -2.892992   -1.1770692 
    4600 3.5756493e-06   -2.8930523            0   -2.8930487   -1.1768106 
    4650 6.4365391e-08   -2.8931003            0   -2.8931002   -1.1764066 
    4700 1.9109163e-05   -2.8931378            0   -2.8931187   -1.1761873 
    4750 1.6360653e-06   -2.8931854            0   -2.8931837   -1.1758258 
    4800 2.588147e-06   -2.8932194            0   -2.8932168   -1.1755478 
    4850 2.2695812e-06    -2.893236            0   -2.8932337   -1.1755321 
    4900 8.6290019e-07    -2.893252            0   -2.8932511   -1.1755463 
    4950 5.9986079e-06   -2.8932768            0   -2.8932708   -1.1757398 
    5000 2.7886685e-06   -2.8932946            0   -2.8932919   -1.1759759 
    5050 3.4895687e-07   -2.8933085            0   -2.8933082    -1.176161 
    5100 3.0956189e-07    -2.893326            0   -2.8933257    -1.176581 
    5150 3.6248707e-07    -2.893338            0   -2.8933377   -1.1769306 
    5200 7.8502109e-07    -2.893349            0   -2.8933482   -1.1771957 
    5250 2.0163751e-06    -2.893358            0    -2.893356   -1.1774764 
    5300 1.5694813e-06   -2.8933681            0   -2.8933665   -1.1778313 
    5350 1.6087226e-07   -2.8933778            0   -2.8933776   -1.1781241 
    5400 1.3237298e-06   -2.8933861            0   -2.8933848   -1.1784213 
    5450 4.6902744e-07   -2.8933924            0   -2.8933919   -1.1786315 
    5500 3.4438648e-08   -2.8933991            0    -2.893399   -1.1788989 
    5550 2.7042583e-06   -2.8934069            0   -2.8934042   -1.1794234 
    5600 1.6439602e-06   -2.8934192            0   -2.8934176   -1.1800027 
    5650 3.0743987e-08   -2.8934232            0   -2.8934232   -1.1801474 
    5700 3.9527406e-07   -2.8934289            0   -2.8934285   -1.1803286 
    5750 1.225525e-08   -2.8934371            0   -2.8934371   -1.1807575 
    5800 4.9916581e-06   -2.8934455            0   -2.8934405    -1.181139 
    5850 1.9695167e-07   -2.8934483            0   -2.8934481   -1.1813037 
    5900 9.7192688e-09   -2.8934527            0   -2.8934527   -1.1814006 
    5950 1.6382372e-07   -2.8934559            0   -2.8934557    -1.181466 
    6000 1.6672305e-07   -2.8934582            0    -2.893458   -1.1815167 
    6050 2.1385354e-06   -2.8934621            0     -2.89346   -1.1817115 
    6100 2.1134327e-07   -2.8934647            0   -2.8934644   -1.1817726 
    6150 1.0776963e-07   -2.8934666            0   -2.8934665   -1.1818243 
    6200 1.1340092e-07   -2.8934698            0   -2.8934697   -1.1817959 
    6250 4.8193492e-08   -2.8934719            0   -2.8934718   -1.1818113 
    6300 2.7200421e-07   -2.8934757            0   -2.8934755   -1.1818626 
    6350 5.2129576e-07   -2.8934777            0   -2.8934772   -1.1818984 
    6400 4.274711e-07   -2.8934796            0   -2.8934792    -1.181939 
    6450 3.9574056e-07   -2.8934809            0   -2.8934805   -1.1819686 
    6500 1.4771033e-08   -2.8934829            0   -2.8934829   -1.1820179 
    6550 1.9994259e-09   -2.8934848            0   -2.8934848    -1.182073 
    6600 2.1220811e-09   -2.8934858            0   -2.8934858   -1.1821061 
    6650 9.8083547e-08   -2.8934867            0   -2.8934866   -1.1821395 
    6700 4.8492273e-07   -2.8934877            0   -2.8934872    -1.182221 
    6750 8.9996832e-08   -2.8934884            0   -2.8934883   -1.1823243 
    6800 6.4333635e-08   -2.8934896            0   -2.8934895   -1.1824575 
    6850 7.1095413e-08   -2.8934904            0   -2.8934903   -1.1825552 
    6900 5.2266462e-08   -2.8934909            0   -2.8934909   -1.1825847 
    6950 3.2973112e-08   -2.8934918            0   -2.8934918   -1.1826705 
    7000 3.8926793e-08   -2.8934924            0   -2.8934924   -1.1827266 
    7050 6.0657306e-08    -2.893493            0   -2.8934929   -1.1827998 
    7100 2.1552835e-08   -2.8934937            0   -2.8934937   -1.1828681 
    7150 2.3988432e-08    -2.893494            0    -2.893494   -1.1829117 
    7200 5.0100549e-07   -2.8934949            0   -2.8934944   -1.1831237 
    7250 5.1293833e-07   -2.8934961            0   -2.8934956   -1.1832769 
    7300 4.9193885e-08   -2.8934978            0   -2.8934978   -1.1834501 
    7350 1.7704457e-07   -2.8935041            0   -2.8935039   -1.1838658 
    7400 1.0705432e-05   -2.8935219            0   -2.8935112   -1.1843004 
    7450 7.1746118e-05   -2.8936326            0    -2.893561   -1.1849502 
    7500 3.1813929e-06   -2.8938743            0   -2.8938711   -1.1832931 
    7550 6.3043396e-07   -2.8939295            0   -2.8939289   -1.1820798 
    7600 5.2150405e-07   -2.8939502            0   -2.8939497   -1.1820883 
    7650 4.7517449e-07   -2.8939658            0   -2.8939653   -1.1819437 
    7700 4.4885882e-07   -2.8939757            0   -2.8939752   -1.1817119 
    7750 4.6725067e-07   -2.8939842            0   -2.8939837   -1.1813933 
    7800 4.582757e-07   -2.8939901            0   -2.8939896   -1.1809685 
    7850 5.6014095e-07   -2.8939959            0   -2.8939954   -1.1803629 
    7900 4.9239111e-07   -2.8940002            0   -2.8939997   -1.1799761 
    7950 5.8652837e-07   -2.8940042            0   -2.8940036    -1.179493 
    8000 5.2119991e-07    -2.894007            0   -2.8940065   -1.1792154 
    8050 5.6171299e-07   -2.8940096            0   -2.8940091   -1.1789381 
    8100 5.1588922e-07   -2.8940115            0    -2.894011   -1.1788465 
    8150 5.8224721e-07   -2.8940133            0   -2.8940127   -1.1786473 
    8200 4.734318e-07   -2.8940145            0    -2.894014   -1.1784863 
    8250 6.5262092e-07   -2.8940158            0   -2.8940151   -1.1783061 
    8300 6.1708016e-07   -2.8940165            0   -2.8940159   -1.1781777 
    8350 6.8388448e-08   -2.8940173            0   -2.8940172   -1.1779926 
    8400 8.4463536e-08   -2.8940181            0    -2.894018    -1.177889 
    8450 3.9363627e-07   -2.8940188            0   -2.8940184   -1.1777552 
    8500 3.0541987e-10   -2.8940193            0   -2.8940193   -1.1776655 
    8550 2.9629605e-09   -2.8940199            0   -2.8940199   -1.1774346 
    8600 2.6219397e-09   -2.8940203            0   -2.8940203   -1.1772429 
    8650 7.2863159e-09   -2.8940208            0   -2.8940208   -1.1771118 
    8700 5.3112415e-09   -2.8940212            0   -2.8940211   -1.1770375 
    8750 1.0799289e-08   -2.8940216            0   -2.8940216   -1.1769494 
    8800 1.0335141e-08    -2.894022            0    -2.894022   -1.1768857 
    8850 7.8517969e-07   -2.8940229            0   -2.8940221    -1.176868 
    8900 1.200945e-06   -2.8940245            0   -2.8940233   -1.1767465 
    8950 2.0266151e-08   -2.8940265            0   -2.8940264   -1.1766326 
    9000 8.393891e-08   -2.8940288            0   -2.8940288   -1.1764556 
    9050 4.3322427e-08    -2.894035            0    -2.894035   -1.1757866 
    9100 5.558366e-08   -2.8940416            0   -2.8940416   -1.1748494 
    9150 5.6153929e-08   -2.8940464            0   -2.8940464   -1.1741107 
    9200 3.3093925e-08   -2.8940495            0   -2.8940494   -1.1734613 
    9250 2.5678554e-08   -2.8940507            0   -2.8940507   -1.1732185 
    9300 1.960171e-08   -2.8940512            0   -2.8940512   -1.1731441 
    9350 6.8264475e-10   -2.8940516            0   -2.8940516   -1.1730971 
    9400 3.9755331e-09   -2.8940518            0   -2.8940518   -1.1730732 
    9450 6.6819447e-09    -2.894052            0    -2.894052   -1.1730593 
    9500 2.8570816e-08   -2.8940521            0   -2.8940521   -1.1730524 
    9550 8.7433449e-10   -2.8940522            0   -2.8940522   -1.1730474 
    9600 1.2024295e-09   -2.8940523            0   -2.8940523   -1.1731417 
    9650 4.3992465e-09   -2.8940524            0   -2.8940524   -1.1731584 
    9700 6.9801912e-09   -2.8940524            0   -2.8940524   -1.1731609 
    9750 2.0127261e-09   -2.8940525            0   -2.8940525   -1.1731647 
    9800 1.9820186e-09   -2.8940525            0   -2.8940525   -1.1731771 
    9850 2.0267793e-09   -2.8940525            0   -2.8940525   -1.1731899 
    9900 2.5623826e-09   -2.8940526            0   -2.8940526   -1.1732135 
    9950 2.7321573e-09   -2.8940526            0   -2.8940526   -1.1732373 
   10000 3.7027158e-09   -2.8940526            0   -2.8940526   -1.1732798 
   10050 6.7838458e-09   -2.8940527            0   -2.8940527   -1.1733257 
   10100 1.6635632e-08   -2.8940528            0   -2.8940527   -1.1734128 
   10150 4.5898574e-08   -2.8940529            0   -2.8940529    -1.173554 
   10200 1.8171023e-07   -2.8940534            0   -2.8940532    -1.173811 
   10250 1.4919312e-06   -2.8940568            0   -2.8940553   -1.1744943 
   10300 1.1909136e-05   -2.8940907            0   -2.8940789   -1.1762331 
   10350 1.807619e-05   -2.8949091            0    -2.894891   -1.1819669 
   10400 2.8045001e-05   -2.8954967            0   -2.8954687   -1.1834846 
   10450 1.1453554e-05   -2.8956053            0   -2.8955939   -1.1848261 
   10500 3.3687864e-06   -2.8956525            0   -2.8956491   -1.1850246 
   10550 1.9367666e-06   -2.8956863            0   -2.8956844   -1.1846614 
   10600 1.2782114e-07   -2.8956995            0   -2.8956994   -1.1843742 
   10650 6.6195319e-07   -2.8957052            0   -2.8957045   -1.1841825 
   10700 4.7437869e-07   -2.8957078            0   -2.8957074   -1.1840626 
   10750 1.7270059e-07   -2.8957124            0   -2.8957122   -1.1840153 
   10800 1.1015125e-07   -2.8957137            0   -2.8957136   -1.1839328 
   10850 7.0349976e-08   -2.8957147            0   -2.8957146   -1.1838699 
   10900 6.837958e-08   -2.8957152            0   -2.8957151   -1.1838349 
   10950 6.4194728e-08   -2.8957156            0   -2.8957156   -1.1838001 
   11000 4.9879507e-08   -2.8957159            0   -2.8957158   -1.1837799 
Loop time of 1.74349 on 1 procs for 10000 steps with 800 atoms

98.3% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
       -0.790781812776     -2.89571584656     -2.89571585284
  Force two-norm initial, final = 1905.47 0.0695855
  Force max component initial, final = 343.392 0.0295536
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 10000 10000

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.5154     | 1.5154     | 1.5154     |   0.0 | 86.92
Neigh   | 0.014633   | 0.014633   | 0.014633   |   0.0 |  0.84
Comm    | 0.017629   | 0.017629   | 0.017629   |   0.0 |  1.01
Output  | 0.00418    | 0.00418    | 0.00418    |   0.0 |  0.24
Modify  | 0.030156   | 0.030156   | 0.030156   |   0.0 |  1.73
Other   |            | 0.1615     |            |       |  9.26

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    318 ave 318 max 318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7003 ave 7003 max 7003 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7003
Ave neighs/atom = 8.75375
Neighbor list builds = 74
Dangerous builds = 0
Total wall time: 0:00:01
